6-(3-(4-Fluorobenzyloxy)phenyl)-5-phenylimidazo[2,1-b]thiazole

ID: ALA4860667

PubChem CID: 163409284

Max Phase: Preclinical

Molecular Formula: C24H17FN2OS

Molecular Weight: 400.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(COc2cccc(-c3nc4sccn4c3-c3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C24H17FN2OS/c25-20-11-9-17(10-12-20)16-28-21-8-4-7-19(15-21)22-23(18-5-2-1-3-6-18)27-13-14-29-24(27)26-22/h1-15H,16H2

Standard InChI Key:  LGKXVQVZFJBDLT-UHFFFAOYSA-N

Molfile:  

 
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   14.7674  -27.7041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4860667

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.48

Molecular Weight (Monoisotopic): 400.1046

AlogP: 6.45

#Rotatable Bonds: 5

Polar Surface Area: 26.53

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.67

References

1. Zaraei SO, Sbenati RM, Alach NN, Anbar HS, El-Gamal R, Tarazi H, Shehata MK, Abdel-Maksoud MS, Oh CH, El-Gamal MI..  (2021)  Discovery of first-in-class imidazothiazole-based potent and selective ErbB4 (HER4) kinase inhibitors.,  224  [PMID:34237622] [10.1016/j.ejmech.2021.113674]

Source

Source(1):

• Scientific Literature